Crystal Structure of Glucose: Placing Hydrogen Atoms by Computations

The crystal structure of a purely organic, hydrogen-bonded molecular crystal is very well described by density functional theory with a gradient-corrected Perdew-Becke-Ernzerhof potential. The computations were preformed with the VASP program using the projector augmented wave method with a plane wave basis set. The agreement between computed and experimental lattice parameters is better than 2% with a tendency of the calculations to overestimate the bond lengths. The calculations provide equilibrium positions for the hydrogen atoms, which are difficult to place based on x-ray diffraction data.